#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:35:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179587 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/52/4505251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4505251
loop_
_publ_author_name
'Vary, Michael W.'
'McBride, J. Michael'
_publ_section_title
;
 Using Spiropyran Fragment Superposition To Assign the EPR Spectrum of
 Localized Triplet Excitation on a Distorted Aromatic Nitro Group†
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2036
_journal_paper_doi               10.1021/cg0503907
_journal_volume                  5
_journal_year                    2005
_chemical_formula_iupac          'C26 H24 N2 O4'
_chemical_formula_moiety         'C26 H24 N2 O4'
_chemical_formula_sum            'C26 H24 N2 O4'
_chemical_formula_weight         428.49
_chemical_melting_point          427.5(15)
_chemical_name_common            'ethoxynitrospiropyran 1b'
_chemical_name_systematic
' 3',3'-dimethyl-6-Ethoxy-8-nitro-1'-phenylspiro[2H-1-benzopyran-2,2'-indoline'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.36(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.260(3)
_cell_length_b                   17.210(5)
_cell_length_c                   8.341(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      3.3
_cell_volume                     1143.4(8)
_computing_cell_refinement       TEXSAN
_computing_data_collection       TEXSAN
_computing_data_reduction        TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MULTAN / FASTAN'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega - 2 theta'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_number            1759
_diffrn_reflns_reduction_process 'L/p not decay/absorption'
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.35
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.62
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                '1539 gt 3s'
_reflns_number_total             1759
_cod_data_source_file            cg0503907si20051007_103241.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '426-429' was changed to '427.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1143.4
_cod_original_sg_symbol_H-M      'P 21     '
_cod_database_code               4505251
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) 0.3450(3) -0.0388(2) 0.1493(3)
O(3) 0.6656(4) -0.1865(3) 0.2759(6)
O(2) 0.6698(4) -0.0803(3) 0.3832(7)
O(4) 0.1717(3) -0.2789(2) 0.5139(3)
N(1) 0.2740(4) 0.0757(2) -0.0027(4)
N(2) 0.5969(4) -0.1350(2) 0.3277(4)
C(1) 0.2172(5) -0.0035(2) 0.0098(5)
C(2) 0.2355(6) -0.0412(3) -0.1544(5)
C(3) 0.3776(5) 0.0047(3) -0.1836(4)
C(4) 0.3917(5) 0.0753(3) -0.0977(5)
C(5) 0.5132(6) 0.1315(3) -0.1046(5)
C(6) 0.6239(6) 0.1131(3) -0.2037(6)
C(7) 0.6103(6) 0.0427(4) -0.2878(6)
C(8) 0.4874(7) -0.0117(3) -0.2819(6)
C(10) 0.0791(8) -0.0235(3) -0.2951(6)
C(9) 0.2642(7) -0.1289(3) -0.1414(6)
C(11) 0.2508(5) 0.1371(2) 0.1021(5)
C(12) 0.2202(8) 0.2119(3) 0.0374(6)
C(13) 0.1906(8) 0.2718(3) 0.1405(7)
C(14) 0.1855(7) 0.2597(3) 0.2958(6)
C(15) 0.2148(6) 0.1858(3) 0.3614(5)
C(16) 0.2510(5) 0.1249(3) 0.2683(5)
C(17) 0.0449(5) -0.0077(2) 0.0395(5)
C(18) 0.0051(5) -0.0577(2) 0.1425(5)
C(19) 0.1323(4) -0.1114(2) 0.2407(4)
C(20) 0.2996(4) -0.0981(2) 0.2368(4)
C(21) 0.4222(4) -0.1461(2) 0.3303(4)
C(22) 0.3875(5) -0.2078(2) 0.4241(5)
C(23) 0.2218(5) -0.2201(3) 0.4272(5)
C(24) 0.0962(4) -0.1714(2) 0.3346(5)
C(25) 0.2987(5) -0.3271(3) 0.6209(5)
C(26) 0.2126(6) -0.3876(3) 0.6943(6)
H(12) 0.206 0.220 -0.076
H(13) 0.190 0.324 0.095
H(14) 0.170 0.303 0.359
H(15) 0.217 0.177 0.480
H(16) 0.275 0.073 0.320
H(5) 0.510 0.181 -0.044
H(6) 0.713 0.148 -0.215
H(7) 0.685 0.023 -0.352
H(8) 0.454 -0.059 -0.353
H(17) -0.029 0.032 -0.008
H(18) -0.116 -0.062 0.153
H(24) -0.020 -0.181 0.341
H(22) 0.474 -0.243 0.491
H(93) 0.356 -0.143 -0.052
H(92) 0.164 -0.157 -0.119
H(91) 0.276 -0.153 -0.241
H(103) 0.048 0.030 -0.311
H(101) 0.090 -0.045 -0.403
H(102) -0.022 -0.048 -0.281
H(251) 0.373 -0.353 0.564
H(252) 0.377 -0.297 0.710
H(261) 0.284 -0.422 0.775
H(263) 0.140 -0.363 0.761
H(262) 0.137 -0.419 0.615
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -3 0
0 -6 0
2 -7 -2
